2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide

C17H20IN3O3 — CID 111026750

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C17H19N3O3.HI/c1-21-13-6-4-5-12(9-13)20-17(18)19-10-14-11-22-15-7-2-3-8-16(15)23-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyMWWHWCCBRQXEKO-UHFFFAOYSA-N
MW441.27 g/mol
LogP2.88
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111026750) has the molecular formula C17H20IN3O3 and a molecular weight of 441.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111026750
Molecular FormulaC17H20IN3O3
Molecular Weight441.27 g/mol
Exact Mass441.05
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C17H19N3O3.HI/c1-21-13-6-4-5-12(9-13)20-17(18)19-10-14-11-22-15-7-2-3-8-16(15)23-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyMWWHWCCBRQXEKO-UHFFFAOYSA-N
XLogP2.88
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111026754
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117183
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2409443
1-(3-methoxyphenyl)-2-[(2-phenylcyclopropyl)methyl]guanidine
CID 111810616
1-(3-methoxyphenyl)-2-[2-methyl-2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111101250
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111096457
1-(3-methoxyphenyl)-2-pentylguanidine;hydroiodide
CID 111022589
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
2-[[2-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111053898

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111026750) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is MWWHWCCBRQXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.HI/c1-21-13-6-4-5-12(9-13)20-17(18)19-10-14-11-22-15-7-2-3-8-16(15)23-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 441.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111026750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).